Schwinger variational principle applied to molecular photoionization

Thesis/Dissertation · Tue Jan 01 04:00:00 EST 1985

OSTI ID:5313594

Smith, M E

A method based upon the Schwinger variational principle was developed to study molecular photoionization and electron-molecule scattering. Exact static-exchange solutions to the equations for the continuum orbitals are obtained within the Hartree-Fock approximation; and from these cross sections and angular distributions are derived for both of the above processes. This method was applied to photoionization of the valence levels of three different systems. The first application of this method is a study of the photoionization of the valence levels of NO. Next, vibrationally resolved branching ratios and vibrational state-specific asymmetry parameters for photoionization of the 5sigma level of CO are presented. Finally, a study of the photoionization of the 5sigma level of CO absorbed on a nickel surface is reported. Approximating this system by the linear triatomic molecule NiCO leads to cross sections and angular distributions which are in good agreement with experimental data.

• Research Organization: California Inst. of Tech., Pasadena (USA)
• OSTI ID: 5313594
• Country of Publication: United States
• Language: English

Related Subjects

640304* -- Atomic
Molecular & Chemical Physics-- Collision Phenomena
74 ATOMIC AND MOLECULAR PHYSICS
ANGULAR DISTRIBUTION
CARBON COMPOUNDS
CARBON MONOXIDE
CARBON OXIDES
CHALCOGENIDES
COLLISIONS
CROSS SECTIONS
DISTRIBUTION
ELECTRON COLLISIONS
ELECTRON-MOLECULE COLLISIONS
HARTREE-FOCK METHOD
IONIZATION
MOLECULE COLLISIONS
MOLECULES
NITROGEN COMPOUNDS
NITROGEN OXIDES
OXIDES
OXYGEN COMPOUNDS
PHOTOIONIZATION
SCHWINGER VARIATIONAL METHOD
VARIATIONAL METHODS